Markov Chain Monte Carlo (MCMC) is a class of algorithms to sample complex and high-dimensional probability distributions. The Metropolis-Hastings (MH) algorithm, the workhorse of MCMC, provides a simple recipe to construct reversible Markov kernels. Reversibility is a tractable property which implies a less tractable but essential property here, invariance. Reversibility is however not necessarily desirable when considering performance. This has prompted recent interest in designing kernels breaking this property. At the same time, an active stream of research has focused on the design of novel versions of the MH kernel, some nonreversible, relying on the use of complex invertible deterministic transforms. While standard implementations of the MH kernel are well understood, aforementioned developments have not received the same systematic treatment to ensure their validity. This paper fills the gap by developing general tools to ensure that a class of nonreversible Markov kernels, possibly relying on complex transforms, has the desired invariance property and lead to convergent algorithms. This leads to a set of simple and practically verifiable conditions.

A Kernel Adaptive Metropolis-Hastings algorithm is introduced, for the purpose of sampling from a target distribution with strongly nonlinear support. The algorithm embeds the trajectory of the Markov chain into a reproducing kernel Hilbert space (RKHS), such that the feature space covariance of the samples informs the choice of proposal. The procedure is computationally efficient and straightforward to implement, since the RKHS moves can be integrated out analytically: our proposal distribution in the original space is a normal distribution whose mean and covariance depend on where the current sample lies in the support of the target distribution, and adapts to its local covariance structure. Furthermore, the procedure requires neither gradients nor any other higher order information about the target, making it particularly attractive for contexts such as Pseudo-Marginal MCMC. Kernel Adaptive Metropolis-Hastings outperforms competing fixed and adaptive samplers on multivariate, highly nonlinear target distributions, arising in both real-world and synthetic examples. Code may be downloaded at https://github.com/karlnapf/kameleon-mcmc.

We propose a novel reversible jump Markov chain Monte Carlo (MCMC) simulated annealing algorithm to optimize radial basis function (RBF) networks. This algorithm enables us to maximize the joint posterior distribution of the network parameters and the number of basis functions. It performs a global search in the joint space of the parameters and number of parameters, thereby surmounting the problem of local minima. We also show that by calibrating a Bayesian model, we can obtain the classical AIC, BIC and MDL model selection criteria within a penalized likelihood framework. Finally, we show theoretically and empirically that the algorithm converges to the modes of the full posterior distribution in an efficient way.

SMC is often referred to as particle filtering (PF) in the context of computing filtering distributions for statistical inference and learning. It is known that the performance of PF often deteriorates in high-dimensional state spaces. In the past, we have shown that if a model admits partial analytical tractability, it is possible to combine PF with exact algorithms (Kalman filters, HMM filters, junction tree algorithm) to obtain efficient high dimensional filters (Doucet, de Freitas, Murphy and Russell 2000, Doucet, Godsill and Andrieu 2000). In particular, we exploited a marginalisation technique known as Rao-Blackwellisation (RB). Here, we attack a more complex model that does not admit immediate analytical tractability.

SMC is often referred to as particle filtering (PF) in the context of computing filtering distributions for statistical inference and learning. It is known that the performance of PF often deteriorates in high-dimensional state spaces. In the past, we have shown that if a model admits partial analytical tractability, it is possible to combine PF with exact algorithms (Kalman filters, HMM filters, junction tree algorithm) to obtain efficient high dimensional filters (Doucet, de Freitas, Murphy and Russell 2000, Doucet, Godsill and Andrieu 2000). In particular, we exploited a marginalisation technique known as Rao-Blackwellisation (RB). Here, we attack a more complex model that does not admit immediate analytical tractability. This probabilistic model consists of Gaussian latent variables and binary observations.We show that by augmenting the model with artificial variables, it becomes possible to apply Rao-Blackwellisation and optimal sampling strategies. We focus on the problem of sequential binary classification (that is, when the data arrives one-at-a-time) using generic classifiers that consist of linear combinations of basis functions, whose coefficients evolve according to a Gaussian smoothness prior (Kitagawa and Gersch 1996). We have previously addressed this problem in the context of sequential fault detection in marine diesel engines (H0jen-S0rensen, de Freitas and Fog 2000). This application is of great importance as early detection of incipient faults can improve safety and efficiency, as well as, help to reduce downtime andplant maintenance in many industrial and transportation environments.

In particular, Mackay showed that by approximating the distributions of the weights with Gaussians and adopting smoothing priors, it is possible to obtain estimates of the weights and output variances and to automatically set the regularisation coefficients.Neal (1996) cast the net much further by introducing advanced Bayesian simulation methods, specifically the hybrid Monte Carlo method, into the analysis of neural networks [3]. Bayesian sequential Monte Carlo methods have also been shown to provide good training results, especially in time-varying scenarios [4]. More recently, Rios Insua and Muller (1998) and Holmes and Mallick (1998) have addressed the issue of selecting the number of hidden neurons with growing and pruning algorithms from a Bayesian perspective [5,6]. In particular, they apply the reversible jump Markov Chain Monte Carlo (MCMC) algorithm of Green [7] to feed-forward sigmoidal networks and radial basis function (RBF) networks to obtain joint estimates of the number of neurons and weights.

In particular, Mackay showed that by approximating the distributions of the weights with Gaussians and adopting smoothing priors, it is possible to obtain estimates of the weights and output variances and to automatically set the regularisation coefficients. Neal (1996) cast the net much further by introducing advanced Bayesian simulation methods, specifically the hybrid Monte Carlo method, into the analysis of neural networks [3]. Bayesian sequential Monte Carlo methods have also been shown to provide good training results, especially in time-varying scenarios [4]. More recently, Rios Insua and Muller (1998) and Holmes and Mallick (1998) have addressed the issue of selecting the number of hidden neurons with growing and pruning algorithms from a Bayesian perspective [5,6]. In particular, they apply the reversible jump Markov Chain Monte Carlo (MCMC) algorithm of Green [7] to feed-forward sigmoidal networks and radial basis function (RBF) networks to obtain joint estimates of the number of neurons and weights. We also apply the reversible jump MCMC simulation algorithm to RBF networks so as to compute the joint posterior distribution of the radial basis parameters and the number of basis functions. However, we advance this area of research in two important directions. Firstly, we propose a full hierarchical prior for RBF networks.